5-[1-(benzenesulfonyl)-2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C105H97N17O12S2 — CID 158770215

IUPAC5-[1-(benzenesulfonyl)-2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCNCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.[C-]#[N+]CC(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4[nH]3)cc2)CC1.[C-]#[N+]CC(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4n3S(=O)(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C38H34N6O5S.C35H33N5O4S.C32H30N6O3/c1-40-26-37(45)43-19-17-42(18-20-43)30-10-7-27(8-11-30)35-24-34-33(13-16-41-38(34)44(35)50(46,47)32-5-3-2-4-6-32)28-9-12-36(29(23-28)25-39)49-31-14-21-48-22-15-31;36-24-27-22-26(8-11-34(27)44-29-13-20-43-21-14-29)31-12-15-38-35-32(31)23-33(40(35)45(41,42)30-4-2-1-3-5-30)25-6-9-28(10-7-25)39-18-16-37-17-19-39;1-34-21-31(39)38-14-12-37(13-15-38)25-5-2-22(3-6-25)29-19-28-27(8-11-35-32(28)36-29)23-4-7-30(24(18-23)20-33)41-26-9-16-40-17-10-26/h2-13,16,23-24,31H,14-15,17-22,26H2;1-12,15,22-23,29,37H,13-14,16-21H2;2-8,11,18-19,26H,9-10,12-17,21H2,(H,35,36)
InChIKeyIPTQTJMADNZMPU-UHFFFAOYSA-N
MW1853.17 g/mol
LogP15.95
Rot. Bonds21

About 5-[1-(benzenesulfonyl)-2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[1-(benzenesulfonyl)-2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 158770215) has the molecular formula C105H97N17O12S2 and a molecular weight of 1853.17 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID158770215
Molecular FormulaC105H97N17O12S2
Molecular Weight1853.17 g/mol
Exact Mass1851.69
IUPAC Name5-[1-(benzenesulfonyl)-2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCNCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.[C-]#[N+]CC(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4[nH]3)cc2)CC1.[C-]#[N+]CC(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4n3S(=O)(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C38H34N6O5S.C35H33N5O4S.C32H30N6O3/c1-40-26-37(45)43-19-17-42(18-20-43)30-10-7-27(8-11-30)35-24-34-33(13-16-41-38(34)44(35)50(46,47)32-5-3-2-4-6-32)28-9-12-36(29(23-28)25-39)49-31-14-21-48-22-15-31;36-24-27-22-26(8-11-34(27)44-29-13-20-43-21-14-29)31-12-15-38-35-32(31)23-33(40(35)45(41,42)30-4-2-1-3-5-30)25-6-9-28(10-7-25)39-18-16-37-17-19-39;1-34-21-31(39)38-14-12-37(13-15-38)25-5-2-22(3-6-25)29-19-28-27(8-11-35-32(28)36-29)23-4-7-30(24(18-23)20-33)41-26-9-16-40-17-10-26/h2-13,16,23-24,31H,14-15,17-22,26H2;1-12,15,22-23,29,37H,13-14,16-21H2;2-8,11,18-19,26H,9-10,12-17,21H2,(H,35,36)
InChIKeyIPTQTJMADNZMPU-UHFFFAOYSA-N
XLogP15.95
TPSA330.44 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001853.17
LogP ≤ 515.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 5-[1-(benzenesulfonyl)-2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge

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Related Compounds

US10072001, Example 152
CID 118537346
US10072001, Example 30
CID 118537349
US10072001, Example 55
CID 118537561
US10072001, Example 57
CID 118552058
5-[1-(Benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(2-cyanoacetyl)piperidin-4-yl]oxybenzonitrile
CID 118537335
2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
CID 118537352
5-[1-(Benzenesulfonyl)-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118537364
5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxybenzonitrile
CID 118537433
5-[1-(Benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxybenzonitrile
CID 118537435
5-(7-(phenylsulfonyl)-6-(4-(piperazin-1-yl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile
CID 118537502
5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3S)-pyrrolidin-3-yl]oxybenzonitrile
CID 118537524
5-[1-(Benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-pyrrolidin-3-yloxybenzonitrile
CID 118537526

Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 158770215) is 5-[1-(benzenesulfonyl)-2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCNCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.[C-]#[N+]CC(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4[nH]3)cc2)CC1.[C-]#[N+]CC(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4n3S(=O)(=O)c3ccccc3)cc2)CC1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is IPTQTJMADNZMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N6O5S.C35H33N5O4S.C32H30N6O3/c1-40-26-37(45)43-19-17-42(18-20-43)30-10-7-27(8-11-30)35-24-34-33(13-16-41-38(34)44(35)50(46,47)32-5-3-2-4-6-32)28-9-12-36(29(23-28)25-39)49-31-14-21-48-22-15-31;36-24-27-22-26(8-11-34(27)44-29-13-20-43-21-14-29)31-12-15-38-35-32(31)23-33(40(35)45(41,42)30-4-2-1-3-5-30)25-6-9-28(10-7-25)39-18-16-37-17-19-39;1-34-21-31(39)38-14-12-37(13-15-38)25-5-2-22(3-6-25)29-19-28-27(8-11-35-32(28)36-29)23-4-7-30(24(18-23)20-33)41-26-9-16-40-17-10-26/h2-13,16,23-24,31H,14-15,17-22,26H2;1-12,15,22-23,29,37H,13-14,16-21H2;2-8,11,18-19,26H,9-10,12-17,21H2,(H,35,36).
What are the key properties of 5-[1-(benzenesulfonyl)-2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[1-(benzenesulfonyl)-2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1853.17 g/mol, XLogP of 15.95, 21 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-isocyanoacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 158770215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).